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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li3MnAl2O6 by Materials Project

Li3MnAl2O6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four equivalent AlO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, a cornercorner with one MnO5 trigonal bipyramid, an edgeedge with one AlO4 tetrahedra, an edgeedge with one LiO5 trigonal bipyramid, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.89–2.05 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, corners with six AlO4 tetrahedra, edges with two LiO4 tetrahedra, and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.95–2.58 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four equivalent AlO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, a cornercorner with one MnO5 trigonal bipyramid, an edgeedge with one AlO4 tetrahedra, an edgeedge with one LiO5 trigonal bipyramid, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.88–2.03 Å. Mn3+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, corners with six AlO4 tetrahedra, edges with two LiO4 tetrahedra, and edges with two equivalent LiO5 trigonal bipyramids. There are four shorter (1.93 Å) and one longer (2.61 Å) Mn–O bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra, corners with four equivalent LiO4 tetrahedra, corners with three equivalent LiO5 trigonal bipyramids, corners with three equivalent MnO5 trigonal bipyramids, and an edgeedge with one LiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.81 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra, corners with four equivalent LiO4 tetrahedra, corners with three equivalent LiO5 trigonal bipyramids, corners with three equivalent MnO5 trigonal bipyramids, and an edgeedge with one LiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.77–1.81 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Mn3+, and one Al3+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Mn3+, and one Al3+ atom. In the third O2- site, O2- is bonded to two Li1+, one Mn3+, and one Al3+ atom to form distorted corner-sharing OLi2MnAl tetrahedra. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+ and two Al3+ atoms. In the fifth O2- site, O2- is bonded to two Li1+, one Mn3+, and one Al3+ atom to form distorted corner-sharing OLi2MnAl tetrahedra. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one Mn3+, and two Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3MnAl2O6 by Materials Project

Li3MnAl2O6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with two equivalent MnO5 trigonal bipyramids, corners with three LiO5 trigonal bipyramids, corners with three AlO5 trigonal bipyramids, an edgeedge with one MnO5 trigonal bipyramid, edges with two AlO5 trigonal bipyramids, and edges with three LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.96–2.16 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with three LiO5 trigonal bipyramids, corners with five AlO5 trigonal bipyramids, edges with two LiO5 trigonal bipyramids, edges with two equivalent MnO5 trigonal bipyramids, and edges with two equivalent AlO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.93–2.12 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one MnO5 trigonal bipyramid, corners with three AlO5 trigonal bipyramids, corners with four LiO5 trigonal bipyramids, an edgeedge with one MnO5 trigonal bipyramid, edges with two AlO5 trigonal bipyramids, and edges with three LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.95–2.32 Å. Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three LiO5 trigonal bipyramids, corners with five AlO5 trigonal bipyramids, edges with two equivalent AlO5 trigonal bipyramids, and edges with four LiO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.93–2.07 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share corners with four LiO5 trigonal bipyramids, corners with four equivalent MnO5 trigonal bipyramids, edges with two equivalent AlO5 trigonal bipyramids, and edges with four LiO5 trigonal bipyramids. There are a spread of Al–O bond distances ranging from 1.73–2.16 Å. In the second Al3+ site, Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share a cornercorner with one MnO5 trigonal bipyramid, corners with seven LiO5 trigonal bipyramids, edges with two LiO5 trigonal bipyramids, edges with two equivalent MnO5 trigonal bipyramids, and edges with two equivalent AlO5 trigonal bipyramids. There are a spread of Al–O bond distances ranging from 1.78–1.93 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Mn3+, and two Al3+ atoms to form OLi2MnAl2 trigonal bipyramids that share corners with eight OLi4Al trigonal bipyramids and edges with six OLi2MnAl2 trigonal bipyramids. In the second O2- site, O2- is bonded to two Li1+, one Mn3+, and two Al3+ atoms to form OLi2MnAl2 trigonal bipyramids that share corners with eight OLi4Al trigonal bipyramids and edges with six OLi2MnAl2 trigonal bipyramids. In the third O2- site, O2- is bonded to four Li1+ and one Al3+ atom to form a mixture of edge and corner-sharing OLi4Al trigonal bipyramids. In the fourth O2- site, O2- is bonded to three Li1+, one Mn3+, and one Al3+ atom to form a mixture of edge and corner-sharing OLi3MnAl trigonal bipyramids. In the fifth O2- site, O2- is bonded to two Li1+, one Mn3+, and two Al3+ atoms to form a mixture of edge and corner-sharing OLi2MnAl2 trigonal bipyramids. In the sixth O2- site, O2- is bonded to two Li1+, one Mn3+, and two Al3+ atoms to form a mixture of edge and corner-sharing OLi2MnAl2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3MnAl2O6 by Materials Project

Li3MnAl2O6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with two equivalent LiO5 trigonal bipyramids, corners with two equivalent MnO5 trigonal bipyramids, corners with four AlO5 trigonal bipyramids, an edgeedge with one MnO5 trigonal bipyramid, edges with two equivalent AlO5 trigonal bipyramids, and edges with three LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.04–2.09 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with four LiO5 trigonal bipyramids, corners with four AlO5 trigonal bipyramids, edges with two LiO5 trigonal bipyramids, edges with two equivalent MnO5 trigonal bipyramids, and edges with two AlO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.01–2.15 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with two equivalent LiO5 trigonal bipyramids, corners with two equivalent MnO5 trigonal bipyramids, corners with four AlO5 trigonal bipyramids, an edgeedge with one MnO5 trigonal bipyramid, edges with two equivalent AlO5 trigonal bipyramids, and edges with three LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.01–2.13 Å. Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four LiO5 trigonal bipyramids, corners with four AlO5 trigonal bipyramids, edges with two AlO5 trigonal bipyramids, and edges with four LiO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.90–2.06 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share corners with two equivalent MnO5 trigonal bipyramids, corners with six LiO5 trigonal bipyramids, an edgeedge with one MnO5 trigonal bipyramid, edges with two AlO5 trigonal bipyramids, and edges with three LiO5 trigonal bipyramids. There are a spread of Al–O bond distances ranging from 1.78–1.99 Å. In the second Al3+ site, Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share corners with two equivalent MnO5 trigonal bipyramids, corners with six LiO5 trigonal bipyramids, an edgeedge with one MnO5 trigonal bipyramid, edges with two AlO5 trigonal bipyramids, and edges with three LiO5 trigonal bipyramids. There are a spread of Al–O bond distances ranging from 1.83–1.95 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Mn3+, and two equivalent Al3+ atoms to form OLi2MnAl2 trigonal bipyramids that share corners with eight OLi3Al2 trigonal bipyramids and edges with six OLi2MnAl2 trigonal bipyramids. In the second O2- site, O2- is bonded to two Li1+, one Mn3+, and two Al3+ atoms to form a mixture of edge and corner-sharing OLi2MnAl2 trigonal bipyramids. In the third O2- site, O2- is bonded to three Li1+, one Mn3+, and one Al3+ atom to form OLi3MnAl trigonal bipyramids that share corners with eight OLi3Al2 trigonal bipyramids and edges with six OLi2MnAl2 trigonal bipyramids. In the fourth O2- site, O2- is bonded to three Li1+, one Mn3+, and one Al3+ atom to form OLi3MnAl trigonal bipyramids that share corners with eight OLi3Al2 trigonal bipyramids and edges with six OLi2MnAl2 trigonal bipyramids. In the fifth O2- site, O2- is bonded to three Li1+ and two Al3+ atoms to form a mixture of edge and corner-sharing OLi3Al2 trigonal bipyramids. In the sixth O2- site, O2- is bonded to two Li1+, one Mn3+, and two equivalent Al3+ atoms to form OLi2MnAl2 trigonal bipyramids that share corners with eight OLi3Al2 trigonal bipyramids and edges with six OLi2MnAl2 trigonal bipyramids.

36 MATERIALS SCIENCE↗